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MassBank Record: MSBNK-Keio_Univ-KO001623

Piperacillin; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Keio_Univ-KO001623
RECORD_TITLE: Piperacillin; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P039

CH$NAME: Piperacillin
CH$NAME: Pipracil
CH$NAME: Piperacillin sodium
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H27N5O7S
CH$EXACT_MASS: 517.16312
CH$SMILES: CCN(C4)C(=O)C(=O)N(C4)C(=O)NC(c(c3)cccc3)C(=O)NC(C(=O)1)C(S2)N1C(C(O)=O)C(C)(C)2
CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
CH$LINK: CAS 59703-84-3
CH$LINK: KEGG C07361
CH$LINK: NIKKAJI J18.443H
CH$LINK: PUBCHEM SID:9565
CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N
CH$LINK: COMPTOX DTXSID2023482

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 516
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-1590000000-b8040d8994155855d7d1
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.100 292079.5 39
  71.800 811882.0 110
  73.800 24752.5 3
  83.900 39604.0 5
  96.000 24752.5 3
  99.900 336634.0 46
  103.900 158416.0 21
  104.400 24752.5 3
  113.100 217822.0 29
  114.500 29703.0 4
  114.900 94059.5 13
  129.900 99010.0 13
  131.900 178218.0 24
  137.000 34653.5 5
  141.400 455446.0 62
  142.400 29703.0 4
  156.400 29703.0 4
  158.400 14851.5 2
  159.900 49505.0 7
  163.000 163366.5 22
  171.200 103960.5 14
  173.200 658416.5 89
  174.800 163366.5 22
  180.200 64356.5 9
  181.300 24752.5 3
  187.200 242574.5 33
  188.000 84158.5 11
  189.200 118812.0 16
  190.100 1727724.5 234
  191.500 19802.0 3
  193.400 64356.5 9
  197.400 128713.0 17
  199.200 69307.0 9
  199.800 34653.5 5
  202.500 34653.5 5
  210.000 14851.5 2
  221.200 39604.0 5
  227.200 84158.5 11
  231.900 39604.0 5
  233.400 7391096.5 999
  237.900 336634.0 46
  239.200 257426.0 35
  242.400 19802.0 3
  251.900 59406.0 8
  252.600 74257.5 10
  254.300 29703.0 4
  257.400 39604.0 5
  259.100 29703.0 4
  270.400 306931.0 41
  287.100 148515.0 20
  302.700 9901.0 1
  330.400 188119.0 25
//

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